1-[(2-chloro-4-nitrophenoxy)methyl]-N-(2-methoxyethyl)pyrazole-3-carboxamide

C14H15ClN4O5 — CID 19272652

IUPAC1-[(2-chloro-4-nitrophenoxy)methyl]-N-(2-methoxyethyl)pyrazole-3-carboxamide
SMILESCOCCNC(=O)c1ccn(COc2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C14H15ClN4O5/c1-23-7-5-16-14(20)12-4-6-18(17-12)9-24-13-3-2-10(19(21)22)8-11(13)15/h2-4,6,8H,5,7,9H2,1H3,(H,16,20)
InChIKeyIBYYTFRBHQFVJT-UHFFFAOYSA-N
MW354.75 g/mol
LogP1.86
Rot. Bonds8

About 1-[(2-chloro-4-nitrophenoxy)methyl]-N-(2-methoxyethyl)pyrazole-3-carboxamide

1-[(2-chloro-4-nitrophenoxy)methyl]-N-(2-methoxyethyl)pyrazole-3-carboxamide (PubChem CID 19272652) has the molecular formula C14H15ClN4O5 and a molecular weight of 354.75 g/mol. Its IUPAC name is 1-[(2-chloro-4-nitrophenoxy)methyl]-N-(2-methoxyethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-4-nitrophenoxy)methyl]-N-(2-methoxyethyl)pyrazole-3-carboxamide
PubChem CID19272652
Molecular FormulaC14H15ClN4O5
Molecular Weight354.75 g/mol
Exact Mass354.07
IUPAC Name1-[(2-chloro-4-nitrophenoxy)methyl]-N-(2-methoxyethyl)pyrazole-3-carboxamide
SMILESCOCCNC(=O)c1ccn(COc2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C14H15ClN4O5/c1-23-7-5-16-14(20)12-4-6-18(17-12)9-24-13-3-2-10(19(21)22)8-11(13)15/h2-4,6,8H,5,7,9H2,1H3,(H,16,20)
InChIKeyIBYYTFRBHQFVJT-UHFFFAOYSA-N
XLogP1.86
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.75
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19272698
N-[4-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19272676
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19276748
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19274647
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19276826
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19276749
ethyl (E)-3-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate
CID 19272653
1-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)pyrazole-3-carboxamide
CID 19272687
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19276880
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-methylphenyl]pyrazole-3-carboxamide
CID 19276837
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19278866
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-ethoxypropyl)pyrazole-3-carboxamide
CID 19274914

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-nitrophenoxy)methyl]-N-(2-methoxyethyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(2-chloro-4-nitrophenoxy)methyl]-N-(2-methoxyethyl)pyrazole-3-carboxamide (CID 19272652) is 1-[(2-chloro-4-nitrophenoxy)methyl]-N-(2-methoxyethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2-chloro-4-nitrophenoxy)methyl]-N-(2-methoxyethyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(2-chloro-4-nitrophenoxy)methyl]-N-(2-methoxyethyl)pyrazole-3-carboxamide is COCCNC(=O)c1ccn(COc2ccc([N+](=O)[O-])cc2Cl)n1.
What is the InChIKey of 1-[(2-chloro-4-nitrophenoxy)methyl]-N-(2-methoxyethyl)pyrazole-3-carboxamide?
The InChIKey is IBYYTFRBHQFVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O5/c1-23-7-5-16-14(20)12-4-6-18(17-12)9-24-13-3-2-10(19(21)22)8-11(13)15/h2-4,6,8H,5,7,9H2,1H3,(H,16,20).
What are the key properties of 1-[(2-chloro-4-nitrophenoxy)methyl]-N-(2-methoxyethyl)pyrazole-3-carboxamide?
1-[(2-chloro-4-nitrophenoxy)methyl]-N-(2-methoxyethyl)pyrazole-3-carboxamide has a molecular weight of 354.75 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-nitrophenoxy)methyl]-N-(2-methoxyethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19272652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).